N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C22H19F4N3O3S — CID 55765433

IUPACN-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1ccc(NC(=O)c3ccccc3F)cc1C(F)(F)F)CS2
InChIInChI=1S/C22H19F4N3O3S/c1-21-9-8-18(30)29(21)17(11-33-21)20(32)28-16-7-6-12(10-14(16)22(24,25)26)27-19(31)13-4-2-3-5-15(13)23/h2-7,10,17H,8-9,11H2,1H3,(H,27,31)(H,28,32)
InChIKeyWLRZIICZZGFNDF-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.49
Rot. Bonds4

About N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 55765433) has the molecular formula C22H19F4N3O3S and a molecular weight of 481.47 g/mol. Its IUPAC name is N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID55765433
Molecular FormulaC22H19F4N3O3S
Molecular Weight481.47 g/mol
Exact Mass481.11
IUPAC NameN-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1ccc(NC(=O)c3ccccc3F)cc1C(F)(F)F)CS2
InChIInChI=1S/C22H19F4N3O3S/c1-21-9-8-18(30)29(21)17(11-33-21)20(32)28-16-7-6-12(10-14(16)22(24,25)26)27-19(31)13-4-2-3-5-15(13)23/h2-7,10,17H,8-9,11H2,1H3,(H,27,31)(H,28,32)
InChIKeyWLRZIICZZGFNDF-UHFFFAOYSA-N
XLogP4.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 55765433) is N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)Nc1ccc(NC(=O)c3ccccc3F)cc1C(F)(F)F)CS2.
What is the InChIKey of N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is WLRZIICZZGFNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3S/c1-21-9-8-18(30)29(21)17(11-33-21)20(32)28-16-7-6-12(10-14(16)22(24,25)26)27-19(31)13-4-2-3-5-15(13)23/h2-7,10,17H,8-9,11H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 55765433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).